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91.
Drug-likeness prediction is important for the virtual screening of drug candidates. It is challenging because the drug-likeness is presumably associated with the whole set of necessary properties to pass through clinical trials, and thus no definite data for regression is available. Recently, binary classification models based on graph neural networks have been proposed but with strong dependency of their performances on the choice of the negative set for training. Here we propose a novel unsupervised learning model that requires only known drugs for training. We adopted a language model based on a recurrent neural network for unsupervised learning. It showed relatively consistent performance across different datasets, unlike such classification models. In addition, the unsupervised learning model provides drug-likeness scores that well separate distributions with increasing mean values in the order of datasets composed of molecules at a later step in a drug development process, whereas the classification model predicted a polarized distribution with two extreme values for all datasets presumably due to the overconfident prediction for unseen data. Thus, this new concept offers a pragmatic tool for drug-likeness scoring and further can be applied to other biochemical applications.A new quantification method of drug-likeness based on unsupervised learning. The method only uses drug molecules as training set without any non-drug-like molecules. 相似文献
92.
Eun Hee-Chul Yang Hee-Chul Kim Hyung-Ju Kim Sung-Jun Jeon Min-Ku Lee Keun-Young Seo Bum-Kyoung 《Journal of Radioanalytical and Nuclear Chemistry》2022,331(9):3735-3744
Journal of Radioanalytical and Nuclear Chemistry - CaCO3 powder containing C-14, which has a long half-life, is generated from the treatment process of spent activated carbons from the air cleaning... 相似文献
93.
DNA sequencing or separation by conventional capillary electrophoresis with a polymer matrix has some inherent drawbacks, such as the expense of polymer matrix and limitations in sequencing read length. As DNA fragments have a linear charge‐to‐friction ratio in free solution, DNA fragments cannot be separated by size. However, size‐based separation of DNA is possible in free‐solution conjugate electrophoresis (FSCE) if a “drag‐tag” is attached to DNA fragments because the tag breaks the linear charge‐to‐friction scaling. Although several previous studies have demonstrated the feasibility of DNA separation by free‐solution conjugated electrophoresis, generation of a monodisperse drag‐tag and identification of a strong, site‐specific conjugation method between a DNA fragment and a drag‐tag are challenges that still remain. In this study, we demonstrate an efficient FSCE method by conjugating a biologically synthesized elastin‐like polypeptide (ELP) and green fluorescent protein (GFP) to DNA fragments. In addition, to produce strong and site‐specific conjugation, a methionine residue in drag‐tags is replaced with homopropargylglycine (Hpg), which can be conjugated specifically to a DNA fragment with an azide site. 相似文献
94.
Dae Kyoung Kim Eun Jin Seo Eun J Choi Su In Lee Yang Woo Kwon Il Ho Jang Seung-Chul Kim Ki-Hyung Kim Dong-Soo Suh Kim Seong-Jang Sang Chul Lee Jae Ho Kim 《Experimental & molecular medicine》2016,48(8):e255
Cancer stem cells are a subpopulation of cancer cells characterized by self-renewal ability, tumorigenesis and drug resistance. The aim of this study was to investigate the role of HMGA1, a chromatin remodeling factor abundantly expressed in many different cancers, in the regulation of cancer stem cells in ovarian cancer. Spheroid-forming cancer stem cells were isolated from A2780, SKOV3 and PA1 ovarian cancer cells by three-dimensional spheroid culture. Elevated expression of HMGA1 was observed in spheroid cells along with increased expression of stemness-related genes, such as SOX2, KLF4, ALDH, ABCB1 and ABCG2. Furthermore, spheroid A2780 cells, compared with adherent cells, showed higher resistance to chemotherapeutic agents such as paclitaxel and doxorubicin. HMGA1 knockdown in spheroid cells reduced the proliferative advantage and spheroid-forming efficiency of the cells and the expression of stemness-related genes. HMGA1 overexpression in adherent A2780 cells increased cancer stem cell properties, including proliferation, spheroid-forming efficiency and the expression of stemness-related genes. In addition, HMGA1 regulated ABCG2 promoter activity through HMGA1-binding sites. Knockdown of HMGA1 in spheroid cells reduced resistance to chemotherapeutic agents, whereas the overexpression of HMGA1 in adherent ovarian cancer cells increased resistance to chemotherapeutic agents in vitro. Furthermore, HMGA1-overexpressing A2780 cells showed a significant survival advantage after chemotherapeutic agent treatment in a xenograft tumorigenicity assay. Together, our results provide novel insights regarding the critical role of HMGA1 in the regulation of the cancer stem cell characteristics of ovarian cancer cells, thus suggesting that HMGA1 may be an important target in the development of therapeutics for ovarian cancer patients. 相似文献
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97.
Ji-Hyun Seo Ju-Woon Lee Jae-Hun Kim Eui-Baek Byun Soo-Young Lee Il-Jun Kang Myung-Woo Byun 《Radiation Physics and Chemistry》2007,76(11-12):1855-1857
Egg allergy is one of the most serious of the immediate hypersensitivity reactions to foods. Such an allergic disorder is mediated by IgE antibodies stimulated by T-helper type 2 (Th2) lymphocytes. This study was undertaken to evaluate changes of allergenicity and cytokine profiles by exposure of irradiated ovalbumin (OVA), a major allergen of egg white, in the OVA-allergic mice model. OVA solutions (2 mg/ml in 0.01 M phosphate buffered saline (PBS) were gamma-irradiated to 50 and 100 kGy. The allergenicity in the OVA-allergy-induced mice model was remarkably reduced when challenged with irradiated OVA. Cultures of spleen cells harvested from OVA-sensitized mice showed a significant decrease in Th2 cytokine levels of ILs-4 and -5 with a concomitant increase in Th1 cytokine levels of IL-12 when co-cultured with irradiated OVA. However, IFN-γ level decreased dependant on the radiation dose of co-cultured OVA. The levels of IgEs and Th2-cytokine were reduced dependant on the radiation dose. These data show that the irradiated OVA could downregulate the activity of Th2 lymphocytes in OVA-sensitized mice. 相似文献
98.
Ju-Woon Lee Ji-Hyun Seo Jae-Hun Kim Soo-Young Lee Joong-Won Park Myung-Woo Byun 《Radiation Physics and Chemistry》2007,76(11-12):1895-1898
House dust mites, Dermatophagoides farinae (DF) and Dermatophagoides pteronyssinus, are major allergens in the most common indoor allergen and are important risk factor for asthma. The modified antigen has been studied to treat allergic disorder. This study was carried out to measure possibility of modified allergen using gamma irradiation to treat allergy such as asthma. DF solutions (2 mg/ml) as target allergen were irradiated with Co-60 at 50 and 100 kGy. Conformational alternation of irradiated DF was observed by sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE). Levels of anti-irradiated DF mouse IgGs (sub-isotypes) against intact DF were measured similar to that of anti-intact DF IgGs. The binding abilities of house dust mite-allergic patients’ IgE were reduced depending on radiation dose, and irradiation could inhibit the binding ability of patients’ IgE more than 40%. This study has shown that the binding ability of IgE was reduced by conformational alteration by irradiation and the irradiated DF had epitopes capable to induce immunogeniciy. 相似文献
99.
Hye-Young Seo Jun-Hyoung Kim Hyun-Pa Song Dong-Ho Kim Myung-Woo Byun Joog-Ho Kwon Kyong-Su Kim 《Radiation Physics and Chemistry》2007,76(11-12):1869-1874
The study was carried out to determine the effects of gamma irradiation on the volatile flavor components including essential oils, of Angelica gigas Nakai. The volatile organic compounds from non- and irradiated A. gigas Nakai at doses of 1, 3, 5, 10 and 20 kGy were extracted by a simultaneous steam distillation and extraction (SDE) method and identified by GC/MS analysis. A total of 116 compounds were identified and quantified from non- and irradiated A. gigas Nakai. The major volatile compounds were identified 2,4,6-trimethyl heptane, α-pinene, camphene, α-limonene, β-eudesmol, α-murrolene and sphatulenol. Among these compounds, the amount of essential oils in non-irradiated sample were 77.13%, and the irradiated samples at doses of 1, 3, 5, 10 and 20 kGy were 84.98%, 83.70%, 83.94%, 82.84% and 82.58%, respectively. Oxygenated terpenes such as β-eudesmol, α-eudesmol, and verbenone were increased after irradiation but did not correlate with the irradiation dose. The yields of active substances such as essential oil were increased after irradiation; however, the yields of essential oils and the irradiation dose were not correlated. Thus, the profile of composition volatiles of A. gigas Nakai did not change with irradiation. 相似文献
100.
Yanlin Huang Kiwan Jang Wanxue Zhao Eunjin Cho Ho Sueb Lee Xigang Wang Dake Qin Ying Zhang Chanfang Jiang Hyo Jin Seo 《Journal of solid state chemistry》2007,180(12):3325-3332
Usually, Sm2+ ions could be reduced by heating the materials in reducing atmospheres. Exposure to ionizing radiations is also known to cause Sm3+→Sm2+ conversion. In this work, BaBPO5 doped with the samarium ion was prepared by high temperature solid-state reaction. Sm2+ ions were obtained by two different reduction methods, i.e., heating in H2 reduced atmosphere and X-ray irradiation. The measurements of X-ray diffraction (XRD), and scanning electron microscope (SEM) were investigated. It is found that the conversion of Sm3+→Sm2+ is very efficient in BaBPO5 hosts after X-ray irradiation. Sm2+ ions under these two reduction methods exhibit different characteristics that were studied by measurements of luminescence and decay. The results showed that the luminescence properties of Sm2+ ions in BaBPO5 were highly dependent on the sample preparation conditions. 相似文献